CID 6480870

2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-1,3-dihydro-5-methyl-1-[[4-(4-nitrophenyl)-1-piperazinyl]methyl]-

Structural Information

Molecular Formula
C31H31ClN8O3
SMILES
CC1=CC2=C(C=C1)N(C(=O)C2NC3=NC=C(C(=N3)N)CC4=CC=C(C=C4)Cl)CN5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C31H31ClN8O3/c1-20-2-11-27-26(16-20)28(35-31-34-18-22(29(33)36-31)17-21-3-5-23(32)6-4-21)30(41)39(27)19-37-12-14-38(15-13-37)24-7-9-25(10-8-24)40(42)43/h2-11,16,18,28H,12-15,17,19H2,1H3,(H3,33,34,35,36)
InChIKey
XAYQOHDMIOPNBD-UHFFFAOYSA-N
Compound name
3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-3H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.22076 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.22804 242.7
[M+Na]+ 621.20998 245.0
[M-H]- 597.21348 251.4
[M+NH4]+ 616.25458 238.9
[M+K]+ 637.18392 231.6
[M+H-H2O]+ 581.21802 230.8
[M+HCOO]- 643.21896 249.8
[M+CH3COO]- 657.23461 258.5
[M+Na-2H]- 619.19543 242.3
[M]+ 598.22021 238.3
[M]- 598.22131 238.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.